3-[6-(methylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid

Systemtic Name: 3-[6-(methylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid Openeye Name: 3-[6-(methylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid CAS Name: 3-[6-(methylamino)-2-(trifluoromethyl)-9-purinyl]benzoic acid IUPAC Name: 3-[6-(methylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid Traditional Name: 3-[6-(methylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid Formula: C14H10F3N5O2 MolecularWeight: 337.25671

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Descriptors Computed from Structure

Canonical SMILES:

CNC1=NC(=NC2=C1N=CN2C3=CC=CC(=C3)C(=O)O)C(F)(F)F

Isomeric SMILES

CNC1=NC(=NC2=C1N=CN2C3=CC=CC(=C3)C(=O)O)C(F)(F)F

InChI

InChI=1S/C14H10F3N5O2/c1-18-10-9-11(21-13(20-10)14(15,16)17)22(6-19-9)8-4-2-3-7(5-8)12(23)24/h2-6H,1H3,(H,23,24)(H,18,20,21)